4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide

C25H25N3O2 — CID 135472759

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O
InChIInChI=1S/C25H25N3O2/c1-18(23-8-4-5-9-24(23)29)26-27-25(30)21-12-10-19(11-13-21)16-28-15-14-20-6-2-3-7-22(20)17-28/h2-13,29H,14-17H2,1H3,(H,27,30)/b26-18+
InChIKeyHBZUFNTXGGIEMG-NLRVBDNBSA-N
MW399.49 g/mol
LogP4.10
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide (PubChem CID 135472759) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
PubChem CID135472759
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O
InChIInChI=1S/C25H25N3O2/c1-18(23-8-4-5-9-24(23)29)26-27-25(30)21-12-10-19(11-13-21)16-28-15-14-20-6-2-3-7-22(20)17-28/h2-13,29H,14-17H2,1H3,(H,27,30)/b26-18+
InChIKeyHBZUFNTXGGIEMG-NLRVBDNBSA-N
XLogP4.10
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1-Benzyl-4-piperidinylidene)-2-hydroxybenzohydrazide
CID 773952
N'-[(1Z)-1-(3-hydroxyphenyl)ethylidene]biphenyl-4-carbohydrazide
CID 6081739
[3-(2-Hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 2972359
N-[(1-acetylpiperidin-4-ylidene)amino]-3-hydroxynaphthalene-2-carboxamide
CID 3916493
N'-(1-benzyl-4-piperidinylidene)-3-hydroxy-2-naphthohydrazide
CID 1219007
[5-(2-hydroxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 16331309
[3-(2-hydroxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](4-methylphenyl)methanone
CID 3500726
N-[(E)-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 76313742
N'-[1-(2-hydroxyphenyl)ethylidene]-4-biphenylcarbohydrazide
CID 135472550
(E)-N-(6-(2-(1-(2-hydroxyphenyl)ethylidene)hydrazinyl)-6-oxohexyl)benzamide
CID 135498008
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]butanamide
CID 135540890
N-[(E)-1-(2-hydroxyphenyl)propylideneamino]naphthalene-1-carboxamide
CID 135616066

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide (CID 135472759) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide?
The InChIKey is HBZUFNTXGGIEMG-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-18(23-8-4-5-9-24(23)29)26-27-25(30)21-12-10-19(11-13-21)16-28-15-14-20-6-2-3-7-22(20)17-28/h2-13,29H,14-17H2,1H3,(H,27,30)/b26-18+.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide has a molecular weight of 399.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 135472759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).